QTPIE: Charge Transfer with Polarization Current Equalization. A fluctuating charge model with correct asymptotics

Details QTPIE: Charge Transfer with Polarization Current Equalization. A fluctuating charge model with correct asymptotics QTPIE: Charge Transfer with Polarization Current Equalization. A fluctuating charge model with correct asymptotics

2008-07-14

arxiv.org/abs/0807.2068v1

Chem. Phys. Lett. 438 (2007), 315-320

Physics

Chemical Physics

22 pages, 5 figures

Scientific paper

10.1016/j.cplett.2008.08.060

Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these models behave incorrectly when bonds are broken, making it difficult to use them in the context of reactive force fields. We develop a new method for describing charge flow in molecules -- QTPIE. The QTPIE method is based on charge transfer variables (as opposed to atomic charges) and correctly treats asymptotic behavior near dissociation. It is also able to provide a realistic description of in-plane polarizabilities.

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